3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide

C33H34F2N4O6 — CID 44516982

IUPAC3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCC[C@@H]3O)c2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H34F2N4O6/c1-19(37-32(42)33(2,34)35)30(20-9-12-28-29(17-20)44-14-13-43-28)45-24-10-11-26-22(16-24)18-36-39(26)23-6-3-5-21(15-23)31(41)38-25-7-4-8-27(25)40/h3,5-6,9-12,15-19,25,27,30,40H,4,7-8,13-14H2,1-2H3,(H,37,42)(H,38,41)/t19-,25+,27-,30-/m0/s1
InChIKeySFWUZQCSQUYBEM-WPQAOXEXSA-N
MW620.65 g/mol
LogP4.72
Rot. Bonds9

About 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide

3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide (PubChem CID 44516982) has the molecular formula C33H34F2N4O6 and a molecular weight of 620.65 g/mol. Its IUPAC name is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide.

Molecular Properties

Compound Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide
PubChem CID44516982
Molecular FormulaC33H34F2N4O6
Molecular Weight620.65 g/mol
Exact Mass620.24
IUPAC Name3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide
SMILESC[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCC[C@@H]3O)c2)c1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C33H34F2N4O6/c1-19(37-32(42)33(2,34)35)30(20-9-12-28-29(17-20)44-14-13-43-28)45-24-10-11-26-22(16-24)18-36-39(26)23-6-3-5-21(15-23)31(41)38-25-7-4-8-27(25)40/h3,5-6,9-12,15-19,25,27,30,40H,4,7-8,13-14H2,1-2H3,(H,37,42)(H,38,41)/t19-,25+,27-,30-/m0/s1
InChIKeySFWUZQCSQUYBEM-WPQAOXEXSA-N
XLogP4.72
TPSA123.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.65
LogP ≤ 54.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide?
The IUPAC name of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide (CID 44516982) is 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide.
What is the SMILES notation for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide?
The canonical SMILES for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide is C[C@H](NC(=O)C(C)(F)F)[C@H](Oc1ccc2c(cnn2-c2cccc(C(=O)N[C@@H]3CCC[C@@H]3O)c2)c1)c1ccc2c(c1)OCCO2.
What is the InChIKey of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide?
The InChIKey is SFWUZQCSQUYBEM-WPQAOXEXSA-N. The full InChI is InChI=1S/C33H34F2N4O6/c1-19(37-32(42)33(2,34)35)30(20-9-12-28-29(17-20)44-14-13-43-28)45-24-10-11-26-22(16-24)18-36-39(26)23-6-3-5-21(15-23)31(41)38-25-7-4-8-27(25)40/h3,5-6,9-12,15-19,25,27,30,40H,4,7-8,13-14H2,1-2H3,(H,37,42)(H,38,41)/t19-,25+,27-,30-/m0/s1.
What are the key properties of 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide?
3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide has a molecular weight of 620.65 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1R,2S)-2-(2,2-difluoropropanoylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)propoxy]indazol-1-yl]-N-[(1R,2S)-2-hydroxycyclopentyl]benzamide is sourced from PubChem (CID 44516982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).